2,3-dichloro-4-hydroxybenzaldehyde

• ChemBase ID: 90791
• Molecular Formular: C7H4Cl2O2
• Molecular Mass: 191.01146
• Monoisotopic Mass: 189.95883473
• SMILES: O=Cc1c(c(c(cc1)O)Cl)Cl
• Canonical SMILES: O=Cc1ccc(c(c1Cl)Cl)O
• InChI: InChI=1S/C7H4Cl2O2/c8-6-4(3-10)1-2-5(11)7(6)9/h1-3,11H
• InChIKey: GEORDJYJYUGGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-hydroxybenzaldehyde
• IUPAC Traditional name: 2,3-dichloro-4-hydroxybenzaldehyde
• Synonyms: 2,3-Dichloro-4-formylphenol; 2,3-Dichloro-4-hydroxybenzaldehyde 97%

Database IDs

• CAS Number: 16861-22-6
• MDL Number: MFCD07775189
• PubChem SID: 162077522
• PubChem CID: 528380

CALCULATED PROPERTIES

• Acid pKa: 5.2990484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1827354
• LogD (pH = 7.4): 0.7891741
• Log P: 2.5902722
• Molar Refractivity: 44.2325 cm^3
• Polarizability: 16.74969 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant